Information card for entry 7151161

Structure parameters

• Common name: 8((1'',10'''-phenantroline-2''-yl)phenyl-(bis (2,2')- bipyridine)ruthenium)-2'-deoxyadenosine-dihexafluorophosphate
• Chemical name: 8{(1'',10'''-phenantroline-2''-yl)phenyl-(bis [2,2']-bipyridine)ruthenium}-2'-deoxyadenosine- dihexafluorophosphate
• Formula: C48 H38 F12 N11 O3 P2 Ru2
• Calculated formula: C48 H37.5 F12 N11 O3 P2 Ru
• SMILES: [Ru]123([n]4c(c5ccc(c6n(c7ncnc(N)c7n6)[C@@H]6O[C@@H]([C@@H](O)C6)CO)cc5)ccc5c4c4[n]1cccc4cc5)([n]1c(cccc1)c1[n]2cccc1)[n]1c(cccc1)c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis of 2'-deoxyadenosine nucleosides bearing bipyridine-type ligands and their Ru-complexes in position 8 through cross-coupling reactions.
• Authors of publication: Vrábel, Milan; Pohl, Radek; Klepetárová, Blanka; Votruba, Ivan; Hocek, Michal
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 17
• Pages of publication: 2849 - 2857
• a: 13.291 ± 0.005 Å
• b: 13.669 ± 0.005 Å
• c: 16.242 ± 0.005 Å
• α: 89.02 ± 0.03°
• β: 71.32 ± 0.03°
• γ: 89.82 ± 0.04°
• Cell volume: 2794.9 ± 1.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No